5-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 712548
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C16H20N4O3/c1-2-23-12-9-22-8-11(12)18-16(21)14-13(15(17)20-19-14)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,18,21)(H3,17,19,20)/t11-,12-/m0/s1
• InChIKey: WODYKJIRKFNEHT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.348081
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.856006
• LogD (pH = 7.4): 0.8560047
• Log P: 0.85605305
• Molar Refractivity: 86.6454 cm^3
• Polarizability: 33.771835 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.59
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 5